Hi,
I am also very interested in measures of ligand flexibility. There has been
a post about a new descriptor 3 days ago that might be more "descriptive"
than the largest number of contiguous rotatable bonds.
https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg08196.html
best,
Thomas
On Tue, 28 Aug 2018 at 02:22, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> RDkit users,
>
> Is there a RDkit descriptor (or code) to determine the largest number
> of contiguous
> rotatable bonds in a small molecule?
>
> Hmmm... it seems likely that ligand conformational flexibility might be
> somehow related to the entropy component of ligand binding. Has anyone
> made
> a plot of the experimental TdS term from calorimetry vs. any number of
> computational measures of ligand flexibility? Any correlation?
>
> Regards,
> Jim Metz
>
>
>
>
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--
======================================================================
Dr Thomas Evangelidis
Research Scientist
IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy
of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>
Prague, Czech Republic
&
CEITEC - Central European Institute of Technology <https://www.ceitec.eu/>
Brno, Czech Republic
email: teva...@gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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